methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

C16H16N2O7 — CID 2241984

IUPACmethyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC
InChIInChI=1S/C16H16N2O7/c1-18-15(21)10(14(20)17-16(18)22)6-9-4-5-11(12(7-9)23-2)25-8-13(19)24-3/h4-7H,8H2,1-3H3,(H,17,20,22)/b10-6+
InChIKeyICWJFQFABIDGKZ-UXBLZVDNSA-N
MW348.31 g/mol
LogP0.34
Rot. Bonds5

About methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2241984) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
PubChem CID2241984
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Namemethyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC
InChIInChI=1S/C16H16N2O7/c1-18-15(21)10(14(20)17-16(18)22)6-9-4-5-11(12(7-9)23-2)25-8-13(19)24-3/h4-7H,8H2,1-3H3,(H,17,20,22)/b10-6+
InChIKeyICWJFQFABIDGKZ-UXBLZVDNSA-N
XLogP0.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
methyl 2-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
ethyl 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 50873072
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 2721716
methyl 2-[4-[[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1358016
2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 21377709
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (CID 2241984) is methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC.
What is the InChIKey of methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is ICWJFQFABIDGKZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-18-15(21)10(14(20)17-16(18)22)6-9-4-5-11(12(7-9)23-2)25-8-13(19)24-3/h4-7H,8H2,1-3H3,(H,17,20,22)/b10-6+.
What are the key properties of methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 348.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2241984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).